Chemical ID: 6121231

c1cc(cc(c1)O)C=C2C(=O)N(C(=S)S2)c3ccc4c(c3)OCO4
Chemical ID:
6121231
Name [?]:
3-benzo[1,3]dioxol-5-yl-5-[(3-hydroxyphenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
c1cc(cc(c1)O)C=C2C(=O)N(C(=S)S2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C17H11NO4S2/c19-12-3-1-2-10(6-12)7-15-16(20)18(17(23)24-15)11-4-5-13-14(8-11)22-9-21-13/h1-8,19H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,17,18,4,8,21,23,3,16,5,19,20,9,10,13,12,7,11,24,22,14,15/rA:24nCCCCCCOCCCONCSSCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;s3;w8;s9;d10;s10;s12;d13;s9s13;s12;s16;d17;s18;d19;d16s20;s20;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H11NO4S2
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:9.20618
Area:527.586
Solvation:-3.98347
Coulombic:-50.9524
Bond Count [?]
All:27
Single:18
Double:9
Rotors:2
Chiral:1
Rigid Segments:3
Chemical Properties
Molecular Weight:357.406
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.74
LogP (Chemaxon):3.89

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